#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204026
loop_
_publ_author_name
'Jones, Anthony C.'
'Davies, Hywel O.'
'Leedham, Timothy J.'
'Wright, Peter J.'
'Crosbie, Michael J.'
'Steiner, Alexander'
'Bickley, Jamie F.'
'O'Brien, Paul'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Crystal structure of a strontium--tantalum and a magnesium--niobium
 heterometal alkoxide: precursors for the MOCVD of ferroelectric oxides
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              544
_journal_paper_doi               10.1039/b006529n
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C42 H98 O14 Sr Ta2'
_chemical_formula_weight         1276.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.43(3)
_cell_angle_beta                 96.38(4)
_cell_angle_gamma                102.84(3)
_cell_formula_units_Z            2
_cell_length_a                   10.851(4)
_cell_length_b                   14.492(5)
_cell_length_c                   19.113(7)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.77
_cell_volume                     2875.2(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7893
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        7.20
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         6848
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1130
_refine_ls_wR_factor_obs         0.0983
_reflns_number_observed          5343
_reflns_number_total             7417
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006529n.txt
_cod_data_source_block           POB9819
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sr Sr 0.41415(10) 0.69638(7) 0.29064(5) 0.0390(2) Uani 1 d . .
Ta1 Ta 0.20063(4) 0.45579(3) 0.22350(2) 0.03326(14) Uani 1 d . .
Ta2 Ta 0.61504(4) 0.90638(3) 0.23199(2) 0.03705(15) Uani 1 d . .
O1 O 0.2182(7) 0.5956(5) 0.2099(4) 0.033(2) Uani 1 d . .
O2 O 0.3751(7) 0.5160(5) 0.2796(4) 0.038(2) Uani 1 d . .
O3 O 0.4684(7) 0.8753(6) 0.2874(4) 0.041(2) Uani 1 d . .
O4 O 0.5738(8) 0.7611(5) 0.2152(4) 0.041(2) Uani 1 d . .
O5 O 0.2666(9) 0.6600(6) 0.3840(4) 0.055(2) Uani 1 d D .
O6 O 0.6124(10) 0.7556(7) 0.3830(5) 0.059(2) Uani 1 d . .
O7 O 0.2726(10) 0.4265(7) 0.1405(5) 0.062(3) Uani 1 d . .
O8 O 0.0320(8) 0.4198(6) 0.1744(4) 0.048(2) Uani 1 d . .
O9 O 0.1978(8) 0.3343(5) 0.2513(5) 0.056(2) Uani 1 d D .
O10 O 0.1253(8) 0.4927(5) 0.3116(4) 0.045(2) Uani 1 d . .
O11 O 0.7315(7) 0.9027(5) 0.3210(4) 0.044(2) Uani 1 d . .
O12 O 0.6406(8) 1.0419(5) 0.2581(5) 0.055(2) Uani 1 d D .
O13 O 0.7582(9) 0.9142(6) 0.1809(5) 0.055(2) Uani 1 d D .
O14 O 0.5028(8) 0.9056(7) 0.1471(5) 0.062(3) Uani 1 d D .
C1 C 0.1214(14) 0.6381(9) 0.1842(7) 0.058(3) Uani 1 d . .
H1A H 0.0395(14) 0.5975(9) 0.1923(7) 0.070 Uiso 1 calc R .
C2 C 0.1345(18) 0.7338(12) 0.2253(9) 0.082(5) Uani 1 d . .
H2A H 0.1375(18) 0.7292(12) 0.2757(9) 0.123 Uiso 1 calc R .
H2B H 0.0620(18) 0.7587(12) 0.2097(9) 0.123 Uiso 1 calc R .
H2C H 0.2127(18) 0.7765(12) 0.2178(9) 0.123 Uiso 1 calc R .
C3 C 0.1157(21) 0.6349(13) 0.1052(9) 0.090(6) Uani 1 d . .
H3A H 0.1071(21) 0.5695(13) 0.0825(9) 0.135 Uiso 1 calc R .
H3B H 0.1934(21) 0.6755(13) 0.0950(9) 0.135 Uiso 1 calc R .
H3C H 0.0428(21) 0.6577(13) 0.0870(9) 0.135 Uiso 1 calc R .
C4 C 0.4740(15) 0.4863(12) 0.3203(9) 0.072(4) Uani 1 d . .
H4A H 0.5442(15) 0.5445(12) 0.3366(9) 0.086 Uiso 1 calc R .
C5 C 0.5269(16) 0.4193(14) 0.2774(12) 0.097(6) Uani 1 d . .
H5A H 0.5542(16) 0.4464(14) 0.2362(12) 0.146 Uiso 1 calc R .
H5B H 0.4624(16) 0.3598(14) 0.2616(12) 0.146 Uiso 1 calc R .
H5C H 0.5996(16) 0.4067(14) 0.3055(12) 0.146 Uiso 1 calc R .
C6 C 0.4263(18) 0.4542(13) 0.3877(9) 0.081(5) Uani 1 d . .
H6A H 0.3929(18) 0.5039(13) 0.4125(9) 0.122 Uiso 1 calc R .
H6B H 0.4964(18) 0.4425(13) 0.4186(9) 0.122 Uiso 1 calc R .
H6C H 0.3592(18) 0.3957(13) 0.3747(9) 0.122 Uiso 1 calc R .
C7 C 0.4114(21) 0.9327(15) 0.3353(9) 0.090(6) Uani 1 d . .
H7A H 0.3461(21) 0.8830(15) 0.3506(9) 0.109 Uiso 1 calc R .
C8 C 0.4861(27) 0.9761(19) 0.4002(10) 0.137(11) Uani 1 d . .
H8A H 0.5336(27) 0.9323(19) 0.4177(10) 0.206 Uiso 1 calc R .
H8B H 0.4316(27) 0.9920(19) 0.4344(10) 0.206 Uiso 1 calc R .
H8C H 0.5454(27) 1.0341(19) 0.3935(10) 0.206 Uiso 1 calc R .
C9 C 0.3308(18) 0.9875(14) 0.2991(10) 0.086(5) Uani 1 d . .
H9A H 0.2842(18) 0.9488(14) 0.2549(10) 0.129 Uiso 1 calc R .
H9B H 0.3846(18) 1.0458(14) 0.2889(10) 0.129 Uiso 1 calc R .
H9C H 0.2708(18) 1.0038(14) 0.3298(10) 0.129 Uiso 1 calc R .
C10 C 0.6287(13) 0.7026(9) 0.1688(7) 0.053(3) Uani 1 d . .
H10A H 0.6654(13) 0.7404(9) 0.1333(7) 0.064 Uiso 1 calc R .
C11 C 0.7338(20) 0.6723(15) 0.2108(12) 0.098(6) Uani 1 d . .
H11A H 0.7978(20) 0.7287(15) 0.2349(12) 0.147 Uiso 1 calc R .
H11B H 0.7727(20) 0.6335(15) 0.1789(12) 0.147 Uiso 1 calc R .
H11C H 0.6990(20) 0.6351(15) 0.2459(12) 0.147 Uiso 1 calc R .
C12 C 0.5268(17) 0.6178(11) 0.1303(9) 0.079(5) Uani 1 d . .
H12A H 0.4605(17) 0.6400(11) 0.1038(9) 0.119 Uiso 1 calc R .
H12B H 0.4901(17) 0.5802(11) 0.1647(9) 0.119 Uiso 1 calc R .
H12C H 0.5639(17) 0.5786(11) 0.0977(9) 0.119 Uiso 1 calc R .
C13 C 0.2634(26) 0.7044(22) 0.4539(9) 0.078(11) Uani 0.55 d PD 1
H13A H 0.3328(26) 0.7636(22) 0.4636(9) 0.094 Uiso 0.55 calc PR 1
C14 C 0.2912(26) 0.6461(21) 0.5065(10) 0.068(7) Uani 0.55 d PD 1
H14A H 0.3715(26) 0.6292(21) 0.5007(10) 0.102 Uiso 0.55 calc PR 1
H14B H 0.2232(26) 0.5882(21) 0.5002(10) 0.102 Uiso 0.55 calc PR 1
H14C H 0.2975(26) 0.6818(21) 0.5538(10) 0.102 Uiso 0.55 calc PR 1
C15 C 0.1466(37) 0.7336(37) 0.4574(16) 0.104(13) Uani 0.55 d PDU 1
H15A H 0.1345(37) 0.7723(37) 0.4206(16) 0.156 Uiso 0.55 calc PR 1
H15B H 0.1502(37) 0.7710(37) 0.5039(16) 0.156 Uiso 0.55 calc PR 1
H15C H 0.0759(37) 0.6774(37) 0.4503(16) 0.156 Uiso 0.55 calc PR 1
C13' C 0.2190(27) 0.6806(19) 0.4492(11) 0.039(8) Uiso 0.45 d PD 2
H13B H 0.1588(27) 0.6245(19) 0.4609(11) 0.046 Uiso 0.45 calc PR 2
C14' C 0.3329(44) 0.7172(45) 0.5035(18) 0.143(23) Uiso 0.45 d PD 2
H14D H 0.3752(44) 0.6659(45) 0.5101(18) 0.215 Uiso 0.45 calc PR 2
H14E H 0.3075(44) 0.7405(45) 0.5483(18) 0.215 Uiso 0.45 calc PR 2
H14F H 0.3910(44) 0.7691(45) 0.4880(18) 0.215 Uiso 0.45 calc PR 2
C15' C 0.1617(62) 0.7622(41) 0.4429(28) 0.143(33) Uiso 0.45 d PD 2
H15D H 0.0855(62) 0.7424(41) 0.4076(28) 0.214 Uiso 0.45 calc PR 2
H15E H 0.2225(62) 0.8134(41) 0.4283(28) 0.214 Uiso 0.45 calc PR 2
H15F H 0.1390(62) 0.7848(41) 0.4886(28) 0.214 Uiso 0.45 calc PR 2
C16 C 0.6677(22) 0.7306(16) 0.4494(8) 0.096(7) Uani 1 d . .
H16A H 0.6035(22) 0.6749(16) 0.4585(8) 0.116 Uiso 1 calc R .
C17 C 0.6770(32) 0.8037(18) 0.5091(11) 0.139(11) Uani 1 d . .
H17A H 0.5959(32) 0.8214(18) 0.5094(11) 0.209 Uiso 1 calc R .
H17B H 0.7432(32) 0.8594(18) 0.5056(11) 0.209 Uiso 1 calc R .
H17C H 0.6982(32) 0.7798(18) 0.5529(11) 0.209 Uiso 1 calc R .
C18 C 0.7767(24) 0.6960(19) 0.4405(12) 0.119(8) Uani 1 d . .
H18A H 0.7582(24) 0.6471(19) 0.3985(12) 0.179 Uiso 1 calc R .
H18B H 0.8011(24) 0.6687(19) 0.4821(12) 0.179 Uiso 1 calc R .
H18C H 0.8461(24) 0.7483(19) 0.4347(12) 0.179 Uiso 1 calc R .
C19 C 0.2737(20) 0.3697(13) 0.0749(10) 0.090(6) Uani 1 d . .
H19A H 0.2096(20) 0.3081(13) 0.0707(10) 0.108 Uiso 1 calc R .
C20 C 0.2393(23) 0.4203(22) 0.0151(12) 0.129(9) Uani 1 d U .
H20A H 0.1553(23) 0.4322(22) 0.0176(12) 0.193 Uiso 1 calc R .
H20B H 0.2386(23) 0.3808(22) -0.0300(12) 0.193 Uiso 1 calc R .
H20C H 0.3017(23) 0.4808(22) 0.0189(12) 0.193 Uiso 1 calc R .
C21 C 0.4035(22) 0.3498(17) 0.0730(12) 0.112(7) Uani 1 d . .
H21A H 0.4234(22) 0.3170(17) 0.1124(12) 0.169 Uiso 1 calc R .
H21B H 0.4670(22) 0.4099(17) 0.0772(12) 0.169 Uiso 1 calc R .
H21C H 0.4040(22) 0.3098(17) 0.0283(12) 0.169 Uiso 1 calc R .
C22 C -0.0629(16) 0.3838(13) 0.1169(11) 0.082(5) Uani 1 d . .
H22A H -0.0283(16) 0.4134(13) 0.0771(11) 0.098 Uiso 1 calc R .
C23 C -0.0841(18) 0.2787(11) 0.0926(11) 0.089(5) Uani 1 d . .
H23A H -0.0024(18) 0.2626(11) 0.0900(11) 0.134 Uiso 1 calc R .
H23B H -0.1355(18) 0.2613(11) 0.0459(11) 0.134 Uiso 1 calc R .
H23C H -0.1282(18) 0.2438(11) 0.1262(11) 0.134 Uiso 1 calc R .
C24 C -0.1806(18) 0.4149(14) 0.1224(13) 0.105(7) Uani 1 d U .
H24A H -0.1604(18) 0.4835(14) 0.1384(13) 0.157 Uiso 1 calc R .
H24B H -0.2263(18) 0.3821(14) 0.1565(13) 0.157 Uiso 1 calc R .
H24C H -0.2335(18) 0.3996(14) 0.0762(13) 0.157 Uiso 1 calc R .
C25 C 0.1400(27) 0.2363(10) 0.2375(12) 0.064(7) Uani 0.55 d PDU 1
H25A H 0.0497(27) 0.2297(10) 0.2176(12) 0.077 Uiso 0.55 calc PR 1
C26 C 0.1930(41) 0.1791(18) 0.1865(19) 0.113(15) Uani 0.55 d PDU 1
H26A H 0.1925(41) 0.2052(18) 0.1423(19) 0.169 Uiso 0.55 calc PR 1
H26B H 0.1419(41) 0.1136(18) 0.1775(19) 0.169 Uiso 0.55 calc PR 1
H26C H 0.2801(41) 0.1802(18) 0.2056(19) 0.169 Uiso 0.55 calc PR 1
C27 C 0.1393(45) 0.1991(20) 0.3045(15) 0.107(12) Uani 0.55 d PDU 1
H27A H 0.1035(45) 0.2384(20) 0.3378(15) 0.161 Uiso 0.55 calc PR 1
H27B H 0.2261(45) 0.2002(20) 0.3242(15) 0.161 Uiso 0.55 calc PR 1
H27C H 0.0880(45) 0.1337(20) 0.2962(15) 0.161 Uiso 0.55 calc PR 1
C25' C 0.2065(29) 0.2433(14) 0.2637(16) 0.066(9) Uiso 0.45 d PDU 2
H25B H 0.2721(29) 0.2514(14) 0.3058(16) 0.080 Uiso 0.45 calc PR 2
C26' C 0.2468(40) 0.1907(24) 0.2048(20) 0.079(13) Uiso 0.45 d PDU 2
H26D H 0.3273(40) 0.2275(24) 0.1947(20) 0.119 Uiso 0.45 calc PR 2
H26E H 0.1827(40) 0.1794(24) 0.1630(20) 0.119 Uiso 0.45 calc PR 2
H26F H 0.2576(40) 0.1298(24) 0.2169(20) 0.119 Uiso 0.45 calc PR 2
C27' C 0.0860(34) 0.1913(23) 0.2810(25) 0.086(13) Uiso 0.45 d PDU 2
H27D H 0.0619(34) 0.2287(23) 0.3208(25) 0.129 Uiso 0.45 calc PR 2
H27E H 0.0953(34) 0.1304(23) 0.2939(25) 0.129 Uiso 0.45 calc PR 2
H27F H 0.0204(34) 0.1800(23) 0.2400(25) 0.129 Uiso 0.45 calc PR 2
C28 C 0.0153(13) 0.4416(10) 0.3345(7) 0.054(3) Uani 1 d . .
H28A H -0.0185(13) 0.3820(10) 0.2997(7) 0.064 Uiso 1 calc R .
C29 C 0.0447(21) 0.4128(16) 0.4054(9) 0.099(6) Uani 1 d . .
H29A H 0.1103(21) 0.3771(16) 0.4035(9) 0.149 Uiso 1 calc R .
H29B H -0.0319(21) 0.3729(16) 0.4174(9) 0.149 Uiso 1 calc R .
H29C H 0.0748(21) 0.4696(16) 0.4413(9) 0.149 Uiso 1 calc R .
C30 C -0.0847(17) 0.4967(16) 0.3333(12) 0.093(6) Uani 1 d . .
H30A H -0.1005(17) 0.5138(16) 0.2862(12) 0.140 Uiso 1 calc R .
H30B H -0.0561(17) 0.5545(16) 0.3683(12) 0.140 Uiso 1 calc R .
H30C H -0.1628(17) 0.4578(16) 0.3444(12) 0.140 Uiso 1 calc R .
C31 C 0.8535(14) 0.9682(10) 0.3438(8) 0.059(4) Uani 1 d . .
H31A H 0.8662(14) 1.0154(10) 0.3105(8) 0.071 Uiso 1 calc R .
C32 C 0.8600(23) 1.0212(15) 0.4173(10) 0.110(7) Uani 1 d . .
H32A H 0.7928(23) 1.0555(15) 0.4179(10) 0.165 Uiso 1 calc R .
H32B H 0.9424(23) 1.0664(15) 0.4310(10) 0.165 Uiso 1 calc R .
H32C H 0.8491(23) 0.9759(15) 0.4506(10) 0.165 Uiso 1 calc R .
C33 C 0.9566(17) 0.9141(17) 0.3409(15) 0.119(9) Uani 1 d . .
H33A H 0.9506(17) 0.8804(17) 0.2929(15) 0.178 Uiso 1 calc R .
H33B H 0.9462(17) 0.8682(17) 0.3739(15) 0.178 Uiso 1 calc R .
H33C H 1.0396(17) 0.9587(17) 0.3542(15) 0.178 Uiso 1 calc R .
C34 C 0.6853(20) 1.1352(10) 0.2428(10) 0.053(5) Uani 0.65 d PD 1
H34A H 0.7648(20) 1.1391(10) 0.2212(10) 0.064 Uiso 0.65 calc PR 1
C35 C 0.7105(40) 1.2029(17) 0.3092(15) 0.105(12) Uani 0.65 d PDU 1
H35A H 0.7757(40) 1.1882(17) 0.3419(15) 0.158 Uiso 0.65 calc PR 1
H35B H 0.6326(40) 1.1980(17) 0.3305(15) 0.158 Uiso 0.65 calc PR 1
H35C H 0.7398(40) 1.2676(17) 0.2993(15) 0.158 Uiso 0.65 calc PR 1
C36 C 0.5866(40) 1.1570(18) 0.1929(19) 0.082(15) Uani 0.65 d PDU 1
H36A H 0.5704(40) 1.1118(18) 0.1489(19) 0.123 Uiso 0.65 calc PR 1
H36B H 0.6157(40) 1.2216(18) 0.1828(19) 0.123 Uiso 0.65 calc PR 1
H36C H 0.5086(40) 1.1520(18) 0.2140(19) 0.123 Uiso 0.65 calc PR 1
C34' C 0.6265(36) 1.1359(15) 0.2620(21) 0.061(12) Uiso 0.35 d PD 2
H34B H 0.5610(36) 1.1453(15) 0.2926(21) 0.074 Uiso 0.35 calc PR 2
C35' C 0.7483(46) 1.2012(25) 0.2922(32) 0.079(19) Uiso 0.35 d PD 2
H35D H 0.7738(46) 1.1891(25) 0.3398(32) 0.119 Uiso 0.35 calc PR 2
H35E H 0.7401(46) 1.2668(25) 0.2946(32) 0.119 Uiso 0.35 calc PR 2
H35F H 0.8124(46) 1.1912(25) 0.2624(32) 0.119 Uiso 0.35 calc PR 2
C36' C 0.5877(87) 1.1537(41) 0.1906(33) 0.109(36) Uiso 0.35 d PDU 2
H36D H 0.5063(87) 1.1099(41) 0.1706(33) 0.163 Uiso 0.35 calc PR 2
H36E H 0.6516(87) 1.1436(41) 0.1607(33) 0.163 Uiso 0.35 calc PR 2
H36F H 0.5793(87) 1.2192(41) 0.1929(33) 0.163 Uiso 0.35 calc PR 2
C37 C 0.8049(17) 0.9203(13) 0.1155(8) 0.061(5) Uani 0.75 d PD 1
H37A H 0.7339(17) 0.8859(13) 0.0776(8) 0.073 Uiso 0.75 calc PR 1
C38 C 0.8373(30) 1.0199(17) 0.1042(18) 0.100(10) Uani 0.75 d PD 1
H38A H 0.7647(30) 1.0476(17) 0.1095(18) 0.150 Uiso 0.75 calc PR 1
H38B H 0.8593(30) 1.0226(17) 0.0566(18) 0.150 Uiso 0.75 calc PR 1
H38C H 0.9096(30) 1.0556(17) 0.1391(18) 0.150 Uiso 0.75 calc PR 1
C39 C 0.9089(24) 0.8733(18) 0.1085(16) 0.095(8) Uani 0.75 d PD 1
H39A H 0.8821(24) 0.8076(18) 0.1166(16) 0.143 Uiso 0.75 calc PR 1
H39B H 0.9822(24) 0.9070(18) 0.1435(16) 0.143 Uiso 0.75 calc PR 1
H39C H 0.9320(24) 0.8740(18) 0.0610(16) 0.143 Uiso 0.75 calc PR 1
C37' C 0.8548(36) 0.9662(33) 0.1502(25) 0.064(16) Uiso 0.25 d PD 2
H37B H 0.8869(36) 1.0304(33) 0.1796(25) 0.077 Uiso 0.25 calc PR 2
C38' C 0.8080(77) 0.9778(73) 0.0788(31) 0.116(43) Uiso 0.25 d PD 2
H38D H 0.7380(77) 1.0092(73) 0.0804(31) 0.175 Uiso 0.25 calc PR 2
H38E H 0.7782(77) 0.9154(73) 0.0492(31) 0.175 Uiso 0.25 calc PR 2
H38F H 0.8764(77) 1.0165(73) 0.0590(31) 0.175 Uiso 0.25 calc PR 2
C39' C 0.9594(57) 0.9192(79) 0.1481(58) 0.156(52) Uiso 0.25 d PD 2
H39D H 0.9906(57) 0.9116(79) 0.1961(58) 0.235 Uiso 0.25 calc PR 2
H39E H 1.0279(57) 0.9579(79) 0.1284(58) 0.235 Uiso 0.25 calc PR 2
H39F H 0.9298(57) 0.8568(79) 0.1185(58) 0.235 Uiso 0.25 calc PR 2
C40 C 0.4013(16) 0.8615(16) 0.0959(9) 0.056(6) Uani 0.60 d PD 1
H40A H 0.3598(16) 0.8001(16) 0.1102(9) 0.067 Uiso 0.60 calc PR 1
C41 C 0.3064(28) 0.9183(31) 0.0896(16) 0.071(9) Uani 0.60 d PDU 1
H41A H 0.2795(28) 0.9325(31) 0.1357(16) 0.107 Uiso 0.60 calc PR 1
H41B H 0.2332(28) 0.8825(31) 0.0555(16) 0.107 Uiso 0.60 calc PR 1
H41C H 0.3435(28) 0.9778(31) 0.0735(16) 0.107 Uiso 0.60 calc PR 1
C42 C 0.4436(39) 0.8392(39) 0.0270(12) 0.108(20) Uani 0.60 d PDU 1
H42A H 0.5066(39) 0.8014(39) 0.0321(12) 0.162 Uiso 0.60 calc PR 1
H42B H 0.4813(39) 0.8983(39) 0.0107(12) 0.162 Uiso 0.60 calc PR 1
H42C H 0.3710(39) 0.8030(39) -0.0074(12) 0.162 Uiso 0.60 calc PR 1
C40' C 0.4499(32) 0.9233(26) 0.0832(12) 0.061(9) Uiso 0.40 d PD 2
H40B H 0.5092(32) 0.9798(26) 0.0715(12) 0.073 Uiso 0.40 calc PR 2
C41' C 0.3291(48) 0.9482(57) 0.0868(34) 0.123(38) Uiso 0.40 d PD 2
H41D H 0.3389(48) 1.0008(57) 0.1255(34) 0.184 Uiso 0.40 calc PR 2
H41E H 0.2664(48) 0.8932(57) 0.0952(34) 0.184 Uiso 0.40 calc PR 2
H41F H 0.3007(48) 0.9674(57) 0.0422(34) 0.184 Uiso 0.40 calc PR 2
C42' C 0.4409(85) 0.8450(57) 0.0263(21) 0.132(35) Uiso 0.40 d PDU 2
H42D H 0.5238(85) 0.8304(57) 0.0256(21) 0.199 Uiso 0.40 calc PR 2
H42E H 0.4137(85) 0.8631(57) -0.0189(21) 0.199 Uiso 0.40 calc PR 2
H42F H 0.3793(85) 0.7890(57) 0.0341(21) 0.199 Uiso 0.40 calc PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sr O1 108.2(2) . . ?
O4 Sr O2 111.3(2) . . ?
O1 Sr O2 62.1(2) . . ?
O4 Sr O6 79.4(3) . . ?
O1 Sr O6 164.7(2) . . ?
O2 Sr O6 103.0(3) . . ?
O4 Sr O3 61.3(2) . . ?
O1 Sr O3 117.3(2) . . ?
O2 Sr O3 172.4(2) . . ?
O6 Sr O3 78.0(3) . . ?
O4 Sr O5 169.1(3) . . ?
O1 Sr O5 80.8(3) . . ?
O2 Sr O5 78.1(3) . . ?
O6 Sr O5 93.4(3) . . ?
O3 Sr O5 109.4(3) . . ?
O7 Ta1 O8 93.2(4) . . ?
O7 Ta1 O9 93.2(4) . . ?
O8 Ta1 O9 95.1(4) . . ?
O7 Ta1 O10 177.7(4) . . ?
O8 Ta1 O10 87.1(4) . . ?
O9 Ta1 O10 89.0(4) . . ?
O7 Ta1 O2 91.3(4) . . ?
O8 Ta1 O2 170.5(3) . . ?
O9 Ta1 O2 93.0(3) . . ?
O10 Ta1 O2 88.1(3) . . ?
O7 Ta1 O1 92.6(3) . . ?
O8 Ta1 O1 91.8(3) . . ?
O9 Ta1 O1 170.8(3) . . ?
O10 Ta1 O1 85.1(3) . . ?
O2 Ta1 O1 79.7(3) . . ?
O12 Ta2 O14 91.6(4) . . ?
O12 Ta2 O13 95.2(4) . . ?
O14 Ta2 O13 91.6(4) . . ?
O12 Ta2 O3 93.9(4) . . ?
O14 Ta2 O3 92.0(4) . . ?
O13 Ta2 O3 170.1(3) . . ?
O12 Ta2 O11 90.1(3) . . ?
O14 Ta2 O11 178.2(4) . . ?
O13 Ta2 O11 88.6(4) . . ?
O3 Ta2 O11 87.5(3) . . ?
O12 Ta2 O4 172.3(4) . . ?
O14 Ta2 O4 90.7(4) . . ?
O13 Ta2 O4 92.0(3) . . ?
O3 Ta2 O4 78.7(3) . . ?
O11 Ta2 O4 87.5(3) . . ?
C1 O1 Ta1 127.5(7) . . ?
C1 O1 Sr 120.1(7) . . ?
Ta1 O1 Sr 108.3(3) . . ?
C4 O2 Ta1 138.0(8) . . ?
C4 O2 Sr 112.8(8) . . ?
Ta1 O2 Sr 108.8(3) . . ?
C7 O3 Ta2 133.4(11) . . ?
C7 O3 Sr 116.3(10) . . ?
Ta2 O3 Sr 108.7(3) . . ?
C10 O4 Ta2 126.2(7) . . ?
C10 O4 Sr 123.4(7) . . ?
Ta2 O4 Sr 110.4(3) . . ?
C13 O5 Sr 134.1(14) . . ?
C13' O5 Sr 154.4(13) . . ?
C16 O6 Sr 138.9(12) . . ?
C19 O7 Ta1 152.8(11) . . ?
C22 O8 Ta1 156.4(11) . . ?
C25' O9 Ta1 171.5(12) . . ?
C25 O9 Ta1 146.0(12) . . ?
C28 O10 Ta1 127.4(8) . . ?
C31 O11 Ta2 123.5(8) . . ?
C34' O12 Ta2 162.8(16) . . ?
C34 O12 Ta2 149.2(10) . . ?
C37' O13 Ta2 151.1(22) . . ?
C37 O13 Ta2 147.7(10) . . ?
C40 O14 Ta2 151.3(12) . . ?
C40' O14 Ta2 164.6(17) . . ?
O1 C1 C2 111.2(11) . . ?
O1 C1 C3 109.8(13) . . ?
C2 C1 C3 115.0(13) . . ?
O2 C4 C5 112.2(14) . . ?
O2 C4 C6 109.1(13) . . ?
C5 C4 C6 116.0(16) . . ?
C8 C7 O3 116.3(16) . . ?
C8 C7 C9 118.4(17) . . ?
O3 C7 C9 113.8(14) . . ?
O4 C10 C11 109.5(12) . . ?
O4 C10 C12 109.4(11) . . ?
C11 C10 C12 111.7(14) . . ?
O5 C13 C15 110.3(18) . . ?
O5 C13 C14 112.0(18) . . ?
C15 C13 C14 114.2(22) . . ?
O5 C13' C15' 106.5(21) . . ?
O5 C13' C14' 105.4(21) . . ?
C15' C13' C14' 105.6(22) . . ?
C18 C16 C17 117.4(22) . . ?
C18 C16 O6 111.5(16) . . ?
C17 C16 O6 111.9(16) . . ?
O7 C19 C20 109.5(16) . . ?
O7 C19 C21 109.4(17) . . ?
C20 C19 C21 111.2(18) . . ?
O8 C22 C24 114.9(15) . . ?
O8 C22 C23 114.0(14) . . ?
C24 C22 C23 113.5(16) . . ?
O9 C25 C26 115.9(19) . . ?
O9 C25 C27 109.0(18) . . ?
C26 C25 C27 110.9(20) . . ?
O9 C25' C26' 112.2(21) . . ?
O9 C25' C27' 110.0(21) . . ?
C26' C25' C27' 111.8(22) . . ?
O10 C28 C30 110.5(12) . . ?
O10 C28 C29 111.9(13) . . ?
C30 C28 C29 112.5(15) . . ?
O11 C31 C32 111.0(14) . . ?
O11 C31 C33 109.3(12) . . ?
C32 C31 C33 110.9(16) . . ?
O12 C34 C35 108.6(17) . . ?
O12 C34 C36 108.8(16) . . ?
C35 C34 C36 109.9(20) . . ?
O12 C34' C35' 108.6(23) . . ?
O12 C34' C36' 109.1(25) . . ?
C35' C34' C36' 109.7(25) . . ?
O13 C37 C39 112.7(15) . . ?
O13 C37 C38 110.1(14) . . ?
C39 C37 C38 113.0(16) . . ?
O13 C37' C38' 110.8(26) . . ?
O13 C37' C39' 110.4(26) . . ?
C38' C37' C39' 109.7(25) . . ?
O14 C40 C41 112.0(17) . . ?
O14 C40 C42 111.0(18) . . ?
C41 C40 C42 110.5(20) . . ?
O14 C40' C41' 112.7(25) . . ?
O14 C40' C42' 111.6(25) . . ?
C41' C40' C42' 111.9(25) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr O4 2.478(8) . ?
Sr O1 2.519(8) . ?
Sr O2 2.531(7) . ?
Sr O6 2.535(9) . ?
Sr O3 2.539(8) . ?
Sr O5 2.554(8) . ?
Ta1 O7 1.886(8) . ?
Ta1 O8 1.889(8) . ?
Ta1 O9 1.898(8) . ?
Ta1 O10 2.014(8) . ?
Ta1 O2 2.017(7) . ?
Ta1 O1 2.046(6) . ?
Ta2 O12 1.913(7) . ?
Ta2 O14 1.915(7) . ?
Ta2 O13 1.915(8) . ?
Ta2 O3 2.009(8) . ?
Ta2 O11 2.017(7) . ?
Ta2 O4 2.027(7) . ?
O1 C1 1.40(2) . ?
O2 C4 1.43(2) . ?
O3 C7 1.44(2) . ?
O4 C10 1.417(14) . ?
O5 C13 1.41(2) . ?
O5 C13' 1.42(2) . ?
O6 C16 1.47(2) . ?
O7 C19 1.41(2) . ?
O8 C22 1.38(2) . ?
O9 C25' 1.39(2) . ?
O9 C25 1.40(2) . ?
O10 C28 1.40(2) . ?
O11 C31 1.43(2) . ?
O12 C34' 1.40(2) . ?
O12 C34 1.411(15) . ?
O13 C37' 1.38(2) . ?
O13 C37 1.405(14) . ?
O14 C40 1.365(15) . ?
O14 C40' 1.37(2) . ?
C1 C2 1.47(2) . ?
C1 C3 1.50(2) . ?
C4 C5 1.45(2) . ?
C4 C6 1.53(3) . ?
C7 C8 1.39(3) . ?
C7 C9 1.48(2) . ?
C10 C11 1.50(2) . ?
C10 C12 1.50(2) . ?
C13 C15 1.43(2) . ?
C13 C14 1.44(2) . ?
C13' C15' 1.47(2) . ?
C13' C14' 1.47(2) . ?
C16 C18 1.40(3) . ?
C16 C17 1.43(3) . ?
C19 C20 1.49(3) . ?
C19 C21 1.50(3) . ?
C22 C24 1.46(2) . ?
C22 C23 1.49(2) . ?
C25 C26 1.45(2) . ?
C25 C27 1.45(2) . ?
C25' C26' 1.44(2) . ?
C25' C27' 1.45(2) . ?
C28 C30 1.48(2) . ?
C28 C29 1.49(2) . ?
C31 C32 1.50(2) . ?
C31 C33 1.51(2) . ?
C34 C35 1.46(2) . ?
C34 C36 1.47(2) . ?
C34' C35' 1.45(2) . ?
C34' C36' 1.45(2) . ?
C37 C39 1.45(2) . ?
C37 C38 1.46(2) . ?
C37' C38' 1.45(2) . ?
C37' C39' 1.45(2) . ?
C40 C41 1.46(2) . ?
C40 C42 1.46(2) . ?
C40' C41' 1.44(2) . ?
C40' C42' 1.44(2) . ?
